MMsINC Database Search


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MMsINC code: MMs00714373

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H21FN2O3/c1-30-23-12-9-17(13-24(23)31-2)22-14-20(19-5-3-4-6-21(19)28-22)25(29)27-15-16-7-10-18(26)11-8-16/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.494 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -6.67837	SlogP: 5.2545	Reactive groups: 0

Topological Properties
Globularity: 0.0370968	Sterimol/B1: 2.36553	Sterimol/B2: 3.61807	Sterimol/B3: 3.73884
Sterimol/B4: 13.379	Sterimol/L: 16.7831

Surface and Volume Properties
Accessible surface: 712.875	Positive charged surface: 439.558	Negative charged surface: 261.656	Volume: 392.625
Hydrophobic surface: 641.336	Hydrophilic surface: 71.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.